1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate

C27H40N8O4S2 — CID 146558676

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)cs1
InChIInChI=1S/C27H40N8O4S2/c1-17(2)25-32-21(14-40-25)12-35(6)26(37)33-23(9-20-11-34(5)15-29-20)24(36)30-18(3)7-8-19(4)31-27(38)39-13-22-10-28-16-41-22/h10-11,14-19,23H,7-9,12-13H2,1-6H3,(H,30,36)(H,31,38)(H,33,37)/t18-,19-,23-/m0/s1
InChIKeyGRAPWCCYEWHCGV-YDHSSHFGSA-N
MW604.80 g/mol
LogP3.81
Rot. Bonds14

About 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate (PubChem CID 146558676) has the molecular formula C27H40N8O4S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate
PubChem CID146558676
Molecular FormulaC27H40N8O4S2
Molecular Weight604.80 g/mol
Exact Mass604.26
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)cs1
InChIInChI=1S/C27H40N8O4S2/c1-17(2)25-32-21(14-40-25)12-35(6)26(37)33-23(9-20-11-34(5)15-29-20)24(36)30-18(3)7-8-19(4)31-27(38)39-13-22-10-28-16-41-22/h10-11,14-19,23H,7-9,12-13H2,1-6H3,(H,30,36)(H,31,38)(H,33,37)/t18-,19-,23-/m0/s1
InChIKeyGRAPWCCYEWHCGV-YDHSSHFGSA-N
XLogP3.81
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.80
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate
CID 155065689
1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate
CID 58417008
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414262
1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate
CID 145463074
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-5-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 134251352
1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(2-oxo-1,3-oxazolidin-3-yl)butanoyl]amino]-1-phenylhexan-2-yl]carbamate
CID 126762151
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
1,3-thiazol-5-ylmethyl N-[(2S,5R)-5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 118005904
1,3-thiazol-5-ylmethyl N-[5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126762195
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414209
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414281

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate (CID 146558676) is 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](C)CC[C@H](C)NC(=O)OCc2cncs2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate?
The InChIKey is GRAPWCCYEWHCGV-YDHSSHFGSA-N. The full InChI is InChI=1S/C27H40N8O4S2/c1-17(2)25-32-21(14-40-25)12-35(6)26(37)33-23(9-20-11-34(5)15-29-20)24(36)30-18(3)7-8-19(4)31-27(38)39-13-22-10-28-16-41-22/h10-11,14-19,23H,7-9,12-13H2,1-6H3,(H,30,36)(H,31,38)(H,33,37)/t18-,19-,23-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate has a molecular weight of 604.80 g/mol, XLogP of 3.81, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 146558676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).